5-(4-{[methyl(oxan-2-ylmethyl)amino]methyl}phenoxymethyl)furan-2-carboxylic acid

• ChemBase编号: 702167
• 分子式: C20H25NO5
• 平均质量: 359.4162
• 单一同位素质量: 359.17327291
• SMILES: c1(oc(cc1)COc1ccc(CN(CC2OCCCC2)C)cc1)C(=O)O
• Canonical SMILES: CN(Cc1ccc(cc1)OCc1ccc(o1)C(=O)O)CC1CCCCO1
• InChI: InChI=1S/C20H25NO5/c1-21(13-17-4-2-3-11-24-17)12-15-5-7-16(8-6-15)25-14-18-9-10-19(26-18)20(22)23/h5-10,17H,2-4,11-14H2,1H3,(H,22,23)
• InChIKey: QUBBYPBRLJOKSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{[methyl(oxan-2-ylmethyl)amino]methyl}phenoxymethyl)furan-2-carboxylic acid
• IUPAC传统名: 5-(4-{[methyl(oxan-2-ylmethyl)amino]methyl}phenoxymethyl)furan-2-carboxylic acid
• 别名: 5-[(4-{[methyl(tetrahydro-2H-pyran-2-ylmethyl)amino]methyl}phenoxy)methyl]-2-furoic acid

理论计算性质

JChem

• Acid pKa: 3.1123652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2506757
• LogD (pH = 7.4): 0.22530697
• Log P: 0.25091183
• 摩尔折射率: 98.0568 cm^3
• 极化性: 37.870857 Å^3
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.03
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 8